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Na3YU2N6

Alexandria ALEX

Alex-ID: agm044771256 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Na3YU2N6
Alex-ID
agm044771256
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
179.93
ų
Cell a
6.0421
Å
Cell b
6.0421
Å
Cell c
6.0411
Å
α angle
80.39
°
β angle
80.39
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3YU2N6
Na
3.00 · 25.0%
Y
1.00 · 8.3%
U
2.00 · 16.7%
N
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2808
eV/atom
Corrected total energy
-96.0811
eV
Raw total energy
-96.0811
eV

Electronic Structure

Indirect band gap
1.2883
eV
Direct band gap
1.3497
eV
DOS at Fermi level
-0.0007
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Na3YU2N6

Computed at

2024-09-30 16:37:53.239052

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044771256).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm044771256
data_agm044771256
_cell_length_a     6.04207
_cell_length_b     6.04207
_cell_length_c     6.04106
_cell_angle_alpha  80.38723
_cell_angle_beta   80.38723
_cell_angle_gamma  120.04601
_cell_volume       179.92646
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Na1 Na 0.83188 0.16812 0.00000 1.00000
  Na2 Na 0.16812 0.83188 0.00000 1.00000
  Na3 Na 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  U1 U 0.66671 0.33329 0.50000 1.00000
  U2 U 0.33329 0.66671 0.50000 1.00000
  N1 N 0.57927 0.93798 0.68428 1.00000
  N2 N 0.70304 0.70304 0.31353 1.00000
  N3 N 0.42073 0.06202 0.31572 1.00000
  N4 N 0.93798 0.57927 0.68428 1.00000
  N5 N 0.29696 0.29696 0.68647 1.00000
  N6 N 0.06202 0.42073 0.31572 1.00000
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